THE ABSORPTION-SPECTRUM OF AN ELECTRON SOLVATED IN SODALITE

被引:36
作者
HAUG, K
SRDANOV, V
STUCKY, G
METIU, H
机构
[1] UNIV CALIF SANTA BARBARA,DEPT CHEM & PHYS,SANTA BARBARA,CA 93106
[2] UNIV CALIF SANTA BARBARA,DEPT CHEM,SANTA BARBARA,CA 93106
关键词
D O I
10.1063/1.461903
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
We use a simple model to study the color change taking place when sodium atoms are absorbed in the zeolite sodalite. The Hamiltonian is that of an electron moving in the electrostatic field created by the ions in the zeolite framework and by the alkali ion core. We examine the sensitivity of the absorption spectrum on the magnitude of framework charges, the orientation of the Na4 cluster in the sodalite cells, the localization of the electron, the nature of the alkali impurity (Li, Na, K), and the laser polarization. Comparisons with the experiment help decide which framework charge models are consistent with the absorption spectrum.
引用
收藏
页码:3495 / 3502
页数:8
相关论文
共 34 条
[21]  
Parr R, 1989, DENSITY FUNCTIONAL T
[22]  
PAULING L, 1960, NATURE CHEM BOND, P639
[23]   THE HYDRATED ELECTRON - QUANTUM SIMULATION OF STRUCTURE, SPECTROSCOPY, AND DYNAMICS [J].
ROSSKY, PJ ;
SCHNITKER, J .
JOURNAL OF PHYSICAL CHEMISTRY, 1988, 92 (15) :4277-4285
[24]   EXCESS ELECTRON MIGRATION IN LIQUID WATER [J].
SCHNITKER, J ;
ROSSKY, PJ .
JOURNAL OF PHYSICAL CHEMISTRY, 1989, 93 (19) :6965-6969
[25]   A-PRIORI CALCULATION OF THE OPTICAL-ABSORPTION SPECTRUM OF THE HYDRATED ELECTRON [J].
SCHNITKER, J ;
MOTAKABBIR, K ;
ROSSKY, PJ ;
FRIESNER, R .
PHYSICAL REVIEW LETTERS, 1988, 60 (05) :456-459
[26]   OPTIMUM FORM OF A MODIFIED HEINE-ABARENKOV MODEL POTENTIAL FOR THEORY OF SIMPLE METALS [J].
SHAW, RW .
PHYSICAL REVIEW, 1968, 174 (03) :769-&
[27]   CALCULATION OF CRYSTAL ENERGIES AS AN AID IN STRUCTURAL CHEMISTRY .1. SEMIEMPIRICAL POTENTIAL FIELD MODEL WITH ATOMIC CONSTANTS AS PARAMETERS [J].
SKORCZYK, R .
ACTA CRYSTALLOGRAPHICA SECTION A, 1976, 32 (MAY1) :447-452
[28]   NA-4(3+) CLUSTERS IN SODALITE [J].
SMEULDERS, JBAF ;
HEFNI, MA ;
KLAASSEN, AAK ;
DEBOER, E ;
WESTPHAL, U ;
GEISMAR, G .
ZEOLITES, 1987, 7 (04) :347-352
[29]  
SRDANOV VI, UNPUB
[30]  
STIGANOV AR, 1968, TABLES SPECTRAL LINE